ID: ALA265763

Max Phase: Preclinical

Molecular Formula: C31H31N3O6

Molecular Weight: 541.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccc(OCc3ccccc3)cc2c1)[C@H](O)C(=O)NO

Standard InChI:  InChI=1S/C31H31N3O6/c32-29(36)27(17-20-7-3-1-4-8-20)33-30(37)26(28(35)31(38)34-39)16-22-11-12-23-13-14-25(18-24(23)15-22)40-19-21-9-5-2-6-10-21/h1-15,18,26-28,35,39H,16-17,19H2,(H2,32,36)(H,33,37)(H,34,38)/t26-,27+,28+/m1/s1

Standard InChI Key:  GNWXHESPUNJCNK-PKTNWEFCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 541.60

Molecular Weight (Monoisotopic): 541.2213

AlogP: 2.66

#Rotatable Bonds: 12

Polar Surface Area: 150.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.61

CX Basic pKa:

CX LogP: 3.07

CX LogD: 3.04

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: -0.01

References

1. Bailey S, Bolognese B, Faller A, Louis-Flamberg P, MacPherson DT, Mayer RJ, Marshall LA, Milner PH, Mistry J, Smith DG, Ward JG..  (1999)  Selective inhibition of low affinity IgE receptor (CD23) processing: P1' bicyclomethyl substituents.,  9  (21): [PMID:10560745] [10.1016/s0960-894x(99)00552-1]

Source

Source(1):

• Scientific Literature